N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C21H25N5OS — CID 17369520

IUPACN-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cccc(/C(C)=N\Nc2nc(SCc3c(C)cc(C)cc3C)n[nH]2)c1
InChIInChI=1S/C21H25N5OS/c1-13-9-14(2)19(15(3)10-13)12-28-21-22-20(25-26-21)24-23-16(4)17-7-6-8-18(11-17)27-5/h6-11H,12H2,1-5H3,(H2,22,24,25,26)/b23-16-
InChIKeyTWVFVQVGLPTANS-KQWNVCNZSA-N
MW395.53 g/mol
LogP4.87
Rot. Bonds7

About N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 17369520) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID17369520
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cccc(/C(C)=N\Nc2nc(SCc3c(C)cc(C)cc3C)n[nH]2)c1
InChIInChI=1S/C21H25N5OS/c1-13-9-14(2)19(15(3)10-13)12-28-21-22-20(25-26-21)24-23-16(4)17-7-6-8-18(11-17)27-5/h6-11H,12H2,1-5H3,(H2,22,24,25,26)/b23-16-
InChIKeyTWVFVQVGLPTANS-KQWNVCNZSA-N
XLogP4.87
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-propylsulfanyl-1H-1,2,4-triazol-5-amine
CID 6210709
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369096
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914071
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51420715
3-benzylsulfanyl-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-1,2,4-triazol-5-amine
CID 7913991
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913963
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369066
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369133
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7914076
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913924
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
CID 41177711
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914151

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 17369520) is N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1cccc(/C(C)=N\Nc2nc(SCc3c(C)cc(C)cc3C)n[nH]2)c1.
What is the InChIKey of N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is TWVFVQVGLPTANS-KQWNVCNZSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13-9-14(2)19(15(3)10-13)12-28-21-22-20(25-26-21)24-23-16(4)17-7-6-8-18(11-17)27-5/h6-11H,12H2,1-5H3,(H2,22,24,25,26)/b23-16-.
What are the key properties of N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 395.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-methoxyphenyl)ethylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 17369520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).